Generation of crystallographic packing candidates with fixed helical symmetry and axial advance: Application to PI-2 polyimide
Abstract
A normal coordinate approach was used to generate crystallographic packing candidates of a multitorsional polyimide synthesized from 3,3`,4,4`-benzophenonetetracarboxylic acid (BTDA) and 2,2-dimethyl-1,3-(4-aminophenoxy) propane (DMDA) (PI-2). Candidates were obtained under conditions of fixed axial advance of 24.6 {Angstrom} per monomer, and imposed 2/1 helical or 1/0 translational symmetry, consistent with the observed WAXD meridional layer line spacing. The ability of combinatorially generated torsional states to adopt the desired geometry was examined. Necessary corrections to the conformational parameter equations have been made. The procedure described allowed crystallographic conformations satisfying explicit geometric and MM3 intramolecular energy criteria to be generated for a linear multitorsional polyimide prior to the application of crystallographic screening or refinement procedures. 20 refs., 7 figs., 1 tab.
- Authors:
-
- Univ. of Akron, OH (United States)
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 369850
- Report Number(s):
- CONF-9408178-
Journal ID: AXRAAA; ISSN 0376-0308; TRN: 96:004756-0053
- Resource Type:
- Journal Article
- Journal Name:
- Advances in X-Ray Analysis
- Additional Journal Information:
- Journal Volume: 38; Conference: 43. annual Denver x-ray conference on applications of x-ray analysis, Steamboat Spring, CO (United States), 1-5 Aug 1994; Other Information: PBD: 1995
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 66 PHYSICS; 36 MATERIALS SCIENCE; POLYMERS; X-RAY DIFFRACTION; CRYSTALLOGRAPHY; MICROSTRUCTURE; CRYSTAL STRUCTURE; MOLECULAR STRUCTURE
Citation Formats
Waller, J M, and Eby, R K. Generation of crystallographic packing candidates with fixed helical symmetry and axial advance: Application to PI-2 polyimide. United States: N. p., 1995.
Web. doi:10.1007/978-1-4615-1797-9_60.
Waller, J M, & Eby, R K. Generation of crystallographic packing candidates with fixed helical symmetry and axial advance: Application to PI-2 polyimide. United States. https://doi.org/10.1007/978-1-4615-1797-9_60
Waller, J M, and Eby, R K. 1995.
"Generation of crystallographic packing candidates with fixed helical symmetry and axial advance: Application to PI-2 polyimide". United States. https://doi.org/10.1007/978-1-4615-1797-9_60.
@article{osti_369850,
title = {Generation of crystallographic packing candidates with fixed helical symmetry and axial advance: Application to PI-2 polyimide},
author = {Waller, J M and Eby, R K},
abstractNote = {A normal coordinate approach was used to generate crystallographic packing candidates of a multitorsional polyimide synthesized from 3,3`,4,4`-benzophenonetetracarboxylic acid (BTDA) and 2,2-dimethyl-1,3-(4-aminophenoxy) propane (DMDA) (PI-2). Candidates were obtained under conditions of fixed axial advance of 24.6 {Angstrom} per monomer, and imposed 2/1 helical or 1/0 translational symmetry, consistent with the observed WAXD meridional layer line spacing. The ability of combinatorially generated torsional states to adopt the desired geometry was examined. Necessary corrections to the conformational parameter equations have been made. The procedure described allowed crystallographic conformations satisfying explicit geometric and MM3 intramolecular energy criteria to be generated for a linear multitorsional polyimide prior to the application of crystallographic screening or refinement procedures. 20 refs., 7 figs., 1 tab.},
doi = {10.1007/978-1-4615-1797-9_60},
url = {https://www.osti.gov/biblio/369850},
journal = {Advances in X-Ray Analysis},
number = ,
volume = 38,
place = {United States},
year = {Sun Dec 31 00:00:00 EST 1995},
month = {Sun Dec 31 00:00:00 EST 1995}
}